Fosthiazate_CONF428_water

Title:	Fosthiazate_CONF428_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383228
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H18NO3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Fosthiazate_CONF428_water
S	0.824334	1.332217	0.682842
S	-3.697665	-0.736351	0.627338
P	0.357347	-0.269235	-0.527116
O	0.956295	-1.525705	0.241857
O	0.733734	-0.129728	-1.957070
O	-1.375845	-0.906941	1.862996
N	-1.334211	-0.430035	-0.384774
C	-2.236921	0.053237	-1.432977
C	2.505146	1.782762	0.039639
C	-3.568223	-0.630381	-1.180012
C	2.747904	3.243392	0.402803
C	-1.941115	-0.711152	0.814385
C	3.566901	0.864616	0.611660
C	1.808323	4.230978	-0.267981
C	0.915289	-2.850472	-0.346597
C	2.229212	-3.178492	-1.007861
H	-1.856876	-0.211368	-2.415412
H	-2.334850	1.138245	-1.372089
H	2.461946	1.688345	-1.046500
H	-4.395400	-0.049710	-1.580272
H	-3.596218	-1.633235	-1.602146
H	2.720817	3.364124	1.489303
H	3.775932	3.461747	0.101843
H	4.545214	1.157375	0.226410
H	3.404379	-0.176384	0.335790
H	3.600113	0.927383	1.699493
H	1.808140	4.100206	-1.351349
H	0.780310	4.125196	0.079345
H	2.118403	5.254858	-0.059652
H	0.709821	-3.526323	0.481380
H	0.087001	-2.935011	-1.052420
H	2.196111	-4.203516	-1.377472
H	2.429608	-2.522554	-1.854281
H	3.057669	-3.105293	-0.303369

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P3	2.060758
S1	C9	1.855217
S2	C12	1.766661
S2	C10	1.815075
P3	O4	1.590212
P3	N7	1.705135
P3	O5	1.485227
O4	C15	1.450161
O6	C12	1.207248
N7	C8	1.465321
N7	C12	1.373077
C8	H18	1.091119
C8	H17	1.086107
C8	C10	1.517791
C9	H19	1.091091
C9	C11	1.524552
C9	C13	1.515758
C10	H21	1.088438
C10	H20	1.087018
C11	H23	1.093205
C11	H22	1.093523
C11	C14	1.519240
C13	H24	1.091431
C13	H26	1.090148
C13	H25	1.089127
C14	H29	1.089899
C14	H27	1.091232
C14	H28	1.090246
C15	H30	1.088365
C15	H31	1.091510
C15	C16	1.507070
C16	H33	1.089422
C16	H32	1.090129
C16	H34	1.089958

Solvation input


CPCM Dielectric	-0.03898480Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1772.20508547	Eh
Nuclear Repulsion	1677.99248625	Eh
Electronic Energy	-3450.19757172	Eh
One Electron Energy	-5776.51397683	Eh
Two Electron Energy	2326.31640511	Eh
Potential Energy	-3539.44436164	Eh
Kinetic Energy	1767.23927617	Eh
Virial Ratio	2.00280992
Dispersion correction	-0.016094832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.97966	-20.16103	-0.18137
y	6.36859	-6.41331	-0.04471
z	-7.70273	6.02378	-1.67895
μ [Debye]			4.29389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20508547	Eh
Final Single Point Energy	-1772.2211803
CPCM Dielectric	-0.0389848	Eh
Nuclear Repulsion	1677.99248625	Eh
Dispersion correction	-0.016094832	Eh

Report data

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